ACCESSION: MSBNK-Eawag-EQ348853
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3488

CH$NAME: Isoxaflutole
CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂F₃NO₄S
CH$EXACT_MASS: 359.04391
CH$SMILES: O=C(c1c(onc1)C2CC2)c3ccc(cc3S(=O)(=O)C)C(F)(F)F
CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
CH$LINK: CAS 141112-29-0
CH$LINK: PUBCHEM CID:84098
CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 75869
CH$LINK: COMPTOX DTXSID5034723

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 358.0367
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-9000000000-b0b350c966384dd253ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 0.96
  65.9986 C3NO- 1 65.9985 1.1
  67.0189 C4H3O- 1 67.0189 0.03
  78.986 CH3O2S- 1 78.9859 0.84
  90.0349 C6H4N- 1 90.0349 0.08
  108.0456 C6H6NO- 1 108.0455 1.04
  145.0273 C7H4F3- 1 145.0271 1.32
  159.0429 C8H6F3- 1 159.0427 1.02
  185.0221 C9H4F3O- 1 185.022 0.9
  213.017 C10H4F3O2- 2 213.0169 0.34
  228.0628 C14H8F2N- 1 228.063 -0.96
  248.0329 C13H5F3NO- 3 248.0329 0.19
  248.9841 C9H4F3O3S- 1 248.9839 0.99
  251.0327 C13H6F3O2- 1 251.0325 0.57
  276.0643 C15H9F3NO- 1 276.0642 0.46
  278.0436 C14H7F3NO2- 1 278.0434 0.73
  340.0259 C15H9F3NO3S- 1 340.0261 -0.62
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.9625 2212729.5 408
  65.9986 17916 3
  67.0189 8881.5 1
  78.986 5410253 999
  90.0349 10533 1
  108.0456 309735.8 57
  145.0273 12417.7 2
  159.0429 72861.6 13
  185.0221 5691 1
  213.017 10043.9 1
  228.0628 9111.5 1
  248.0329 11061 2
  248.9841 75182.5 13
  251.0327 23135.4 4
  276.0643 118746 21
  278.0436 24404.1 4
  340.0259 11361.3 2
//